Basic questions of new leaners


#1

Hi,
As a new learner, I want to ask some basic questions. Could you please show me the detailed order of band structure calculation.
For example, as for band structure of mp-149, now I only know the first two steps should be structure optimization and static calculation, what about next steps?
And I could not understand the process of uniform,as it seemingly does not exist in vasp mannual, so what is the aim and effect of this process?
A reply would be highly appreciated. I really hope for a detailed reply so that I can follow your calculation which would definitely be beneficial for my understanding and learning.


#2

Hi @laura_zhou,

now I only know the first two steps should be structure optimization and static calculation, what about next steps?

The static calculation gives a high-quality self-consistent charge density as its output. This charge density is then used as the input for a non-self-consistent band structure calculation, which is a calculation with k-points chosen specifically along high-symmetry points in Brillouin zone.

This page in the VASP manual might help you: https://cms.mpi.univie.ac.at/vasp/vasp/Accurate_DOS_Band_structure_calculations.html

Therefore, the process here is optimize structure --> static calculation --> band structure to obtain a band structure plot.

And I could not understand the process of uniform,as it seemingly does not exist in vasp mannual, so what is the aim and effect of this process?

The uniform calculation is very similar to the band structure calculation except it samples reciprocal space uniformly (a uniform k-point grid, at a high density of k-points), this is used to calculate the density of states.

The process here is then optimize structure --> static calculation --> uniform calculation to obtain a density of states plot.

Hope this helps!

Best,

Matt


#3

Thank you so much for your detailed reply. I feel very pleased and moved for your kind help~